___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. ------------------------------------------------------------ Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3505 peaks, 2765 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2765 0.000 0.002 0.074 0.010 1 0.030 2 3247 0.000 0.000 0.029 0.003 0 0.030 3 3247 0.000 0.001 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks QD1 LEU 89 0.814 0.814 0.074 15 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 3169 1 -0.074 QD1 LEU 89 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 835 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 835 0.002 0.002 0.029 0.011 0 0.030 2 1161 0.000 0.000 0.029 0.002 0 0.030 3 1161 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 177 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 177 0.004 0.004 0.030 0.012 0 0.030 2 238 0.000 0.000 0.000 0.000 0 0.030 3 238 0.000 0.000 0.000 0.000 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 149 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 149 -0.001 -0.001 0.029 0.016 0 0.030 2 155 0.000 0.000 0.014 0.005 0 0.030 3 155 0.000 -0.005 0.297 0.036 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3505 peaks, 2765 assignments. 3505 of 3505 peaks, 3505 of 3505 assignments selected. Volume of 3505 peaks set. Calibration constant for peak list 1: 3.00E+07 Upper limit set for 3505 peaks. Distance bounds: -2.99 A: 331 9.4% 3.00-3.99 A: 774 22.1% 4.00-4.99 A: 1403 40.0% 5.00-5.99 A: 995 28.4% 6.00- A: 0 0.0% All: 3505 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 835 assignments. 1293 of 4798 peaks, 1293 of 4798 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 2: 1.20E+07 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 93 7.2% 3.00-3.99 A: 339 26.2% 4.00-4.99 A: 495 38.3% 5.00-5.99 A: 364 28.2% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 177 assignments. 281 of 5079 peaks, 281 of 5079 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 2.00E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 22 7.8% 3.00-3.99 A: 57 20.3% 4.00-4.99 A: 168 59.8% 5.00-5.99 A: 34 12.1% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 149 assignments. 225 of 5304 peaks, 225 of 5304 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 1.00E+07 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 1 0.4% 3.00-3.99 A: 49 21.8% 4.00-4.99 A: 157 69.8% 5.00-5.99 A: 18 8.0% 6.00- A: 0 0.0% All: 225 100.0% 5304 of 5304 peaks, 5304 of 5304 assignments selected. 3521 upper limits added, 9/407 at lower/upper bound, average 4.45 A. Distance constraint file "znf42-in.upl" written, 3521 upper limits, 3521 assignments. Too restrictive distance constraints: limit dmin dmax Upper HB3 TRP 72 - HZ3 TRP 72 4.57 4.82 6.44 Number of modified constraints: 1840 Distance constraint file "znf42.upl" written, 1840 upper limits, 1840 assignments. Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "znf42.upl" read, 1840 upper limits, 1840 assignments. Angle constraint file "znf42.aco" read, 268 constraints for 268 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 63 s, f = 3.81247. Structure annealed in 64 s, f = 7.97932. Structure annealed in 61 s, f = 12.8348. Structure annealed in 64 s, f = 4.05602. Structure annealed in 63 s, f = 4.00708. Structure annealed in 63 s, f = 4.73285. Structure annealed in 62 s, f = 7.05365. Structure annealed in 62 s, f = 8.70890. Structure annealed in 63 s, f = 52.4582. Structure annealed in 61 s, f = 2.60416. Structure annealed in 52 s, f = 3.92599. Structure annealed in 60 s, f = 6.73114. Structure annealed in 61 s, f = 3.15484. Structure annealed in 63 s, f = 6.67690. Structure annealed in 62 s, f = 5.95404. Structure annealed in 63 s, f = 4.30531. Structure annealed in 63 s, f = 44.1935. Structure annealed in 64 s, f = 4.88486. Structure annealed in 64 s, f = 7.56148. Structure annealed in 64 s, f = 3.45682. Structure annealed in 64 s, f = 8.43378. Structure annealed in 65 s, f = 4.05434. Structure annealed in 63 s, f = 3.70942. Structure annealed in 63 s, f = 4.17228. Structure annealed in 64 s, f = 9.15863. Structure annealed in 64 s, f = 3.50496. Structure annealed in 63 s, f = 4.31742. Structure annealed in 60 s, f = 4.16617. Structure annealed in 58 s, f = 4.50746. Structure annealed in 63 s, f = 3.82207. Structure annealed in 63 s, f = 3.31926. Structure annealed in 63 s, f = 3.21821. Structure annealed in 63 s, f = 8.93540. Structure annealed in 59 s, f = 4.08995. Structure annealed in 62 s, f = 5.18476. Structure annealed in 67 s, f = 366.259. Structure annealed in 59 s, f = 4.51364. Structure annealed in 64 s, f = 8.65174. Structure annealed in 64 s, f = 6.06211. Structure annealed in 64 s, f = 25.0816. Structure annealed in 63 s, f = 3.40585. Structure annealed in 61 s, f = 6.77401. Structure annealed in 61 s, f = 3.16435. Structure annealed in 63 s, f = 3.96644. Structure annealed in 64 s, f = 4.90077. Structure annealed in 65 s, f = 4.40292. Structure annealed in 63 s, f = 82.7683. Structure annealed in 63 s, f = 7.27156. Structure annealed in 63 s, f = 5.72400. Structure annealed in 63 s, f = 5.40382. Structure annealed in 64 s, f = 46.8568. Structure annealed in 65 s, f = 7.56798. Structure annealed in 63 s, f = 4.68461. Structure annealed in 67 s, f = 303.247. Structure annealed in 63 s, f = 7.11745. Structure annealed in 64 s, f = 6.21128. Structure annealed in 65 s, f = 58.6163. Structure annealed in 61 s, f = 4.76314. Structure annealed in 63 s, f = 3.40099. Structure annealed in 62 s, f = 5.70690. Structure annealed in 64 s, f = 3.35258. Structure annealed in 62 s, f = 6.06229. Structure annealed in 63 s, f = 4.20124. Structure annealed in 64 s, f = 4.59675. Structure annealed in 64 s, f = 5.03395. Structure annealed in 62 s, f = 6.95186. Structure annealed in 63 s, f = 12.6278. Structure annealed in 66 s, f = 2.78850. Structure annealed in 64 s, f = 9.18071. Structure annealed in 62 s, f = 5.34901. Structure annealed in 64 s, f = 3.55181. Structure annealed in 59 s, f = 3.50517. Structure annealed in 64 s, f = 2.51215. Structure annealed in 64 s, f = 3.72963. Structure annealed in 63 s, f = 6.11319. Structure annealed in 63 s, f = 5.21197. Structure annealed in 64 s, f = 12.8263. Structure annealed in 66 s, f = 10.4354. Structure annealed in 63 s, f = 5.20354. Structure annealed in 60 s, f = 3.27450. Structure annealed in 63 s, f = 4.13998. Structure annealed in 63 s, f = 81.9713. Structure annealed in 63 s, f = 14.0874. Structure annealed in 64 s, f = 3.52874. Structure annealed in 64 s, f = 4.32143. Structure annealed in 64 s, f = 6.83925. Structure annealed in 63 s, f = 3.70048. Structure annealed in 60 s, f = 3.77856. Structure annealed in 64 s, f = 3.44076. Structure annealed in 63 s, f = 3.12309. Structure annealed in 62 s, f = 3.93737. Structure annealed in 62 s, f = 4.04317. Structure annealed in 64 s, f = 2.83524. Structure annealed in 64 s, f = 7.10242. Structure annealed in 63 s, f = 3.97614. Structure annealed in 63 s, f = 3.60318. Structure annealed in 65 s, f = 3.01370. Structure annealed in 63 s, f = 3.98395. Structure annealed in 64 s, f = 9.50529. Structure annealed in 60 s, f = 4.36119. 100 structures finished in 2385 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.51 3 0.0108 0.26 0 8.0 0.17 0 0.5535 3.48 2 2.60 5 0.0110 0.30 0 8.2 0.18 0 0.5143 3.26 3 2.79 5 0.0121 0.38 0 6.7 0.16 0 0.5568 3.23 4 2.84 4 0.0104 0.28 1 8.2 0.24 0 0.5224 3.78 5 3.01 4 0.0118 0.39 0 8.8 0.15 0 0.6592 4.25 6 3.12 7 0.0132 0.34 1 9.4 0.24 0 0.5183 2.76 7 3.16 8 0.0126 0.32 0 8.2 0.18 0 0.4823 3.77 8 3.16 3 0.0115 0.39 0 7.9 0.18 0 0.6276 3.91 9 3.22 8 0.0124 0.26 0 9.1 0.19 0 0.6057 3.93 10 3.27 6 0.0115 0.27 0 7.9 0.18 0 0.5980 3.66 11 3.32 7 0.0131 0.43 0 8.0 0.14 0 0.6229 3.79 12 3.35 5 0.0130 0.67 0 7.9 0.14 0 0.5544 4.68 13 3.40 6 0.0129 0.38 0 9.1 0.16 1 0.7832 5.84 14 3.41 11 0.0139 0.39 0 8.2 0.18 0 0.5092 2.88 15 3.44 11 0.0136 0.30 1 10.2 0.22 0 0.5011 3.02 16 3.46 8 0.0121 0.29 1 8.7 0.23 0 0.6658 4.12 17 3.51 5 0.0132 0.69 0 7.8 0.17 0 0.6269 4.58 18 3.51 7 0.0125 0.39 1 8.5 0.23 0 0.6508 3.95 19 3.53 7 0.0136 0.39 0 11.4 0.18 0 0.6261 4.33 20 3.55 8 0.0142 0.39 0 9.9 0.17 0 0.6903 4.41 Ave 3.21 6 0.0125 0.38 0 8.6 0.18 0 0.5934 3.88 +/- 0.30 2 0.0010 0.11 0 1.0 0.03 0 0.0748 0.70 Min 2.51 3 0.0104 0.26 0 6.7 0.14 0 0.4823 2.76 Max 3.55 11 0.0142 0.69 1 11.4 0.24 1 0.7832 5.84 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 138 12 2 0 2 143 9 0 0 3 140 12 0 0 4 138 14 0 0 5 135 17 0 0 6 138 14 0 0 7 136 16 0 0 8 138 14 0 0 9 137 15 0 0 10 137 15 0 0 11 139 13 0 0 12 144 8 0 0 13 141 9 0 2 (GLU 125, GLU 425) 14 138 14 0 0 15 140 12 0 0 16 137 15 0 0 17 142 10 0 0 18 135 17 0 0 19 139 13 0 0 20 140 12 0 0 all 91.3% 8.6% 0.1% 0.1% Postscript file "znf42.rama" written.